L
Luca De Vico
Researcher at University of Siena
Publications - 46
Citations - 4119
Luca De Vico is an academic researcher from University of Siena. The author has contributed to research in topics: Excited state & Chemistry. The author has an hindex of 21, co-authored 41 publications receiving 3602 citations. Previous affiliations of Luca De Vico include University of Copenhagen & Beijing Normal University.
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Journal ArticleDOI
Software news and update MOLCAS 7 : The Next Generation
Francesco Aquilante,Luca De Vico,Nicolas Ferré,Giovanni Ghigo,Per-Åke Malmqvist,Pavel Neogrády,Thomas Bondo Pedersen,Michal Pitonak,Michal Pitonak,Markus Reiher,Björn O. Roos,Luis Serrano-Andrés,Miroslav Urban,Valera Veryazov,Roland Lindh +14 more
TL;DR: The Cholesky decomposition method applied to some quantum chemical methods is described, and the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed.
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
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Modern quantum chemistry with [Open]Molcas
Francesco Aquilante,Jochen Autschbach,Alberto Baiardi,Stefano Battaglia,Veniamin Borin,Liviu F. Chibotaru,Irene Conti,Luca De Vico,Mickaël G. Delcey,Ignacio Fernández Galván,Nicolas Ferré,Leon Freitag,Marco Garavelli,Xuejun Gong,Stefan Knecht,Ernst D. Larsson,Roland Lindh,Marcus Lundberg,Per-Åke Malmqvist,Artur Nenov,Jesper Norell,Michael Odelius,Massimo Olivucci,Thomas Bondo Pedersen,Laura Pedraza-González,Quan Manh Phung,Kristine Pierloot,Markus Reiher,Igor Schapiro,Javier Segarra-Martí,Francesco Segatta,Luis Seijo,Saumik Sen,Dumitru-Claudiu Sergentu,Christopher J. Stein,Liviu Ungur,Morgane Vacher,Alessio Valentini,Valera Veryazov +38 more
TL;DR: This article provides a comprehensive overview of the main features of the MOLCAS/OpenMolcas code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
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Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered.
TL;DR: The, previously incomplete, reaction mechanism of the chemiluminescence of 1,2-dioxetane is now rationalized and described as mainly due to a particular form of entropic trapping.
Journal ArticleDOI
Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone
TL;DR: This work suggests that the vibrational distribution at the first conical intersection and the interactions among the states as the reaction proceeds between the two transition states are the origin of the population of the chemiluminescent (n,sigma*) states.